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Evaluation of the second-order reduced density matrix for correlated electronic wave functions

✍ Scribed by William L. Luken

Publisher: John Wiley and Sons
Year: 1982
Tongue: English
Weight: 568 KB
Volume: 22
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560220504

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✦ Synopsis

Abstract

Formulas are presented for the evaluation of the second‐order reduced density matrix for correlated wave functions, including wave functions constructed from pairwise nonorthogonal orbitals. Numerical results are provided for the correlation holes and conditional nuclear spin densities for the water molecule.

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